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Fletta eftir efnisorði "Density functional theory"

Fletta eftir efnisorði "Density functional theory"

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    Determination of the structure and properties of an edge dislocation in rutile TiO2 
    Maras, Emile; Saito, Mitsuhiro; Inoue, Kazutoshi; Jónsson, Hannes; Ikuhara, Yuichi; McKenna, Keith Patrick (Elsevier BV, 2019-01-15)
    A global optimization procedure is used to predict the structure and electronic properties of the b = c[001] edge dislocation in rutile TiO2. Over 1000 different atomic configurations have been generated using both semi-empirical and density functional ...
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    Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations 
    Kolb, Manuel; Garden, Anna; Badan, Cansin; Garrido Torres, Jose Antonio; Skulason, Egill; Juurlink, Ludo; Jónsson, Hannes; Koper, Marc (Royal Society of Chemistry (RSC), 2019-07-16)
    In this work we compute high-coverage hydrogen adsorption energies and geometries on the stepped platinum surfaces Pt(211) and Pt(533) which contain a (100)-step type and the Pt(221) and Pt(553) surface with a (111) step edge. We discuss these results ...
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    First-principles prediction of sub-10-nm skyrmions in Pd/Fe bilayers on Rh(111) 
    Haldar, Soumyajyoti; von Malottki, Stephan; Meyer, Sebastian; Bessarab, Pavel; Heinze, Stefan (American Physical Society (APS), 2018-08-27)
    We show that stable skyrmions with diameters of a few nanometers can emerge in atomic Pd/Fe bilayers on the Rh(111) surface. Based on density functional theory we calculate the exchange and the Dzyaloshinskii-Moriya interaction as well as the ...
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    Microscopic Properties of Na and Li—A First Principle Study of Metal Battery Anode Materials 
    Gaissmaier, Daniel; Borg, Matthias; Fantauzzi, Donato; Jacob, Timo (Wiley, 2020-01-21)
    Using density functional theory, we studied the bulk and surface properties of Li and Na electrodes on an atomistic level. To get a better understanding of the initial stages of surface growth phenomena (and thus dendrite formation), various self-diffusion ...
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    Theory of noncollinear interactions beyond Heisenberg exchange: Applications to bcc Fe 
    Szilva, A.; Thonig, D.; Bessarab, Pavel; Kvashnin, Y. O.; Rodrigues, D. C. M.; Cardias, R.; Pereiro, M.; Nordström, L.; Bergman, A.; Klautau, A. B.; Eriksson, O. (American Physical Society (APS), 2017-10-10)
    We show for a simple noncollinear configuration of the atomistic spins (in particular, where one spin is rotated by a finite angle in a ferromagnetic background) that the pairwise energy variation computed in terms of multiple-scattering formalism ...